2-(3,5-ditert-butyl-4-ethoxyphenyl)-7-methylindolizine-3-carbaldehyde

C26H33NO2 — CID 3794557

IUPAC2-(3,5-ditert-butyl-4-ethoxyphenyl)-7-methylindolizine-3-carbaldehyde
SMILESCCOc1c(C(C)(C)C)cc(-c2cc3cc(C)ccn3c2C=O)cc1C(C)(C)C
InChIInChI=1S/C26H33NO2/c1-9-29-24-21(25(3,4)5)13-18(14-22(24)26(6,7)8)20-15-19-12-17(2)10-11-27(19)23(20)16-28/h10-16H,9H2,1-8H3
InChIKeyWPPKQUGFLBKQRL-UHFFFAOYSA-N
MW391.56 g/mol
LogP6.72
Rot. Bonds4

About 2-(3,5-ditert-butyl-4-ethoxyphenyl)-7-methylindolizine-3-carbaldehyde

2-(3,5-ditert-butyl-4-ethoxyphenyl)-7-methylindolizine-3-carbaldehyde (PubChem CID 3794557) has the molecular formula C26H33NO2 and a molecular weight of 391.56 g/mol. Its IUPAC name is 2-(3,5-ditert-butyl-4-ethoxyphenyl)-7-methylindolizine-3-carbaldehyde.

Molecular Properties

Compound Name2-(3,5-ditert-butyl-4-ethoxyphenyl)-7-methylindolizine-3-carbaldehyde
PubChem CID3794557
Molecular FormulaC26H33NO2
Molecular Weight391.56 g/mol
Exact Mass391.25
IUPAC Name2-(3,5-ditert-butyl-4-ethoxyphenyl)-7-methylindolizine-3-carbaldehyde
SMILESCCOc1c(C(C)(C)C)cc(-c2cc3cc(C)ccn3c2C=O)cc1C(C)(C)C
InChIInChI=1S/C26H33NO2/c1-9-29-24-21(25(3,4)5)13-18(14-22(24)26(6,7)8)20-15-19-12-17(2)10-11-27(19)23(20)16-28/h10-16H,9H2,1-8H3
InChIKeyWPPKQUGFLBKQRL-UHFFFAOYSA-N
XLogP6.72
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.56
LogP ≤ 56.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

2-(3,5-ditert-butyl-4-ethoxyphenyl)-6-ethylindolizine-3-carbaldehyde
CID 3773979
2-(4-ethylphenyl)-7-methylindolizine-3-carbaldehyde
CID 3821498
2-(4-methoxyphenyl)-7-methylindolizine-3-carbaldehyde
CID 3786843
2-(4-ethylsulfonylphenyl)-7-methylindolizine-3-carbaldehyde
CID 4220459
7-methyl-2-pyridin-4-ylindolizine-3-carbaldehyde
CID 4615625
7-methyl-2-(2,4,5-trimethylphenyl)indolizine-3-carbaldehyde
CID 3761095
2-(3-chloro-4-methoxyphenyl)-7-methylindolizine-3-carbaldehyde
CID 3697846
7-methyl-2-(5-methylfuran-2-yl)indolizine-3-carbaldehyde
CID 3805643
2-(3-tert-butyl-4-phenylmethoxyphenyl)indolizine-3-carbaldehyde
CID 3817177
2-(3-tert-butyl-4-methoxyphenyl)indolizine-3-carbaldehyde
CID 3651046
7-methyl-2-(3-nitro-4-phenylmethoxyphenyl)indolizine-3-carbaldehyde
CID 3837589
2-(5-chloro-2-methoxy-4-methylphenyl)-7-methylindolizine-3-carbaldehyde
CID 3733875

Frequently Asked Questions

What is the IUPAC name of 2-(3,5-ditert-butyl-4-ethoxyphenyl)-7-methylindolizine-3-carbaldehyde?
The IUPAC name of 2-(3,5-ditert-butyl-4-ethoxyphenyl)-7-methylindolizine-3-carbaldehyde (CID 3794557) is 2-(3,5-ditert-butyl-4-ethoxyphenyl)-7-methylindolizine-3-carbaldehyde.
What is the SMILES notation for 2-(3,5-ditert-butyl-4-ethoxyphenyl)-7-methylindolizine-3-carbaldehyde?
The canonical SMILES for 2-(3,5-ditert-butyl-4-ethoxyphenyl)-7-methylindolizine-3-carbaldehyde is CCOc1c(C(C)(C)C)cc(-c2cc3cc(C)ccn3c2C=O)cc1C(C)(C)C.
What is the InChIKey of 2-(3,5-ditert-butyl-4-ethoxyphenyl)-7-methylindolizine-3-carbaldehyde?
The InChIKey is WPPKQUGFLBKQRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33NO2/c1-9-29-24-21(25(3,4)5)13-18(14-22(24)26(6,7)8)20-15-19-12-17(2)10-11-27(19)23(20)16-28/h10-16H,9H2,1-8H3.
What are the key properties of 2-(3,5-ditert-butyl-4-ethoxyphenyl)-7-methylindolizine-3-carbaldehyde?
2-(3,5-ditert-butyl-4-ethoxyphenyl)-7-methylindolizine-3-carbaldehyde has a molecular weight of 391.56 g/mol, XLogP of 6.72, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-ditert-butyl-4-ethoxyphenyl)-7-methylindolizine-3-carbaldehyde is sourced from PubChem (CID 3794557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).